CID 12938

Benzobarbital

Structural Information

Molecular Formula
C19H16N2O4
SMILES
CCC1(C(=O)NC(=O)N(C1=O)C(=O)C2=CC=CC=C2)C3=CC=CC=C3
InChI
InChI=1S/C19H16N2O4/c1-2-19(14-11-7-4-8-12-14)16(23)20-18(25)21(17(19)24)15(22)13-9-5-3-6-10-13/h3-12H,2H2,1H3,(H,20,23,25)
InChIKey
QMOWPJIFTHVQMB-UHFFFAOYSA-N
Compound name
1-benzoyl-5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

70
References

140
Patents

336.111 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.11828 178.5
[M+Na]+ 359.10022 192.1
[M+NH4]+ 354.14482 185.2
[M+K]+ 375.07416 183.9
[M-H]- 335.10372 181.5
[M+Na-2H]- 357.08567 187.0
[M]+ 336.11045 181.2
[M]- 336.11155 181.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe